NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
425677 |
2go0   |
6231 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2go0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.3
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 9.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 8.288
_Stereo_assign_list.Total_e_high_states 109.553
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 1 ARG QG 29 no 15.0 99.2 0.008 0.008 0.000 2 0 no 0.024 0 0
1 7 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 TYR QD 28 no 60.0 30.0 0.118 0.391 0.274 2 0 no 0.884 0 8
1 14 TYR QD 23 no 100.0 100.0 7.842 7.842 0.000 3 1 no 0.000 0 0
1 14 TYR QE 17 no 100.0 100.0 12.546 12.546 0.000 5 1 no 0.000 0 0
1 16 LEU QD 14 no 35.0 100.0 0.010 0.010 0.000 7 1 no 0.000 0 0
1 18 LEU QD 10 no 100.0 100.0 1.826 1.826 0.000 9 0 no 0.000 0 0
1 28 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QD 1 no 100.0 100.0 0.662 0.662 0.000 21 1 no 0.022 0 0
1 39 VAL QG 13 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.041 0 0
1 41 VAL QG 12 no 30.0 100.0 0.002 0.002 0.000 8 1 no 0.000 0 0
1 42 LEU QD 2 no 100.0 100.0 2.069 2.069 0.000 18 0 no 0.000 0 0
1 50 VAL QG 20 no 45.0 100.0 0.002 0.002 0.000 4 2 no 0.000 0 0
1 53 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 54 VAL QG 5 no 10.0 100.0 0.002 0.002 0.000 14 6 no 0.000 0 0
1 61 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 TYR QD 18 yes 95.0 96.4 7.719 8.008 0.289 4 0 yes 2.216 1 2
1 63 TYR QD 15 no 100.0 100.0 2.972 2.972 0.001 6 2 no 0.040 0 0
1 63 TYR QE 22 no 100.0 100.0 3.725 3.727 0.001 3 1 no 0.068 0 0
1 64 VAL QG 3 no 100.0 100.0 0.668 0.668 0.000 17 5 no 0.000 0 0
1 68 LEU QD 6 no 25.0 66.6 0.024 0.036 0.012 12 0 no 0.172 0 0
1 77 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 89 VAL QG 16 no 85.0 6.3 0.000 0.002 0.002 5 0 no 0.166 0 0
1 90 MET QG 39 no 40.0 100.0 0.032 0.032 0.000 1 0 no 0.000 0 0
1 92 TYR QD 8 no 100.0 100.0 36.764 36.764 0.000 11 1 no 0.018 0 0
1 92 TYR QE 43 no 100.0 100.0 2.129 2.129 0.000 1 1 no 0.000 0 0
1 97 ARG QD 38 no 20.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 97 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 99 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 PRO QD 36 no 60.0 100.0 0.100 0.100 0.000 1 0 no 0.000 0 0
1 111 LEU QD 4 no 100.0 100.0 0.696 0.696 0.000 14 3 no 0.000 0 0
1 118 LEU QD 35 no 100.0 100.0 2.199 2.199 0.000 1 0 no 0.000 0 0
1 127 VAL QG 19 no 100.0 100.0 0.134 0.134 0.000 4 1 no 0.000 0 0
1 128 ARG QD 34 no 45.0 100.0 0.226 0.226 0.000 1 0 no 0.020 0 0
1 128 ARG QG 33 no 60.0 99.2 0.018 0.019 0.000 1 0 no 0.055 0 0
1 129 LEU QD 9 no 100.0 100.0 4.952 4.952 0.000 10 2 no 0.000 0 0
1 131 TYR QD 30 no 95.0 92.2 1.192 1.292 0.100 2 1 yes 1.416 1 1
1 131 TYR QE 32 no 95.0 97.6 4.719 4.833 0.114 1 0 yes 1.512 1 1
1 132 VAL QG 11 no 25.0 100.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 135 PHE QD 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 135 PHE QE 21 no 60.0 51.3 7.902 15.396 7.494 3 0 yes 3.514 24 24
stop_
save_
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